MolNFT v1 · #117049 · protein
Crystal structure of phosphinothricin N-acetyltransferase from brucella ovis in complex with acetylcoa <STRUCTURE_DETAILS =
5DWN: “Crystal structure of phosphinothricin N-acetyltransferase from brucella ovis in complex with acetylcoa…”. X-ray diffraction, 3 ligands (ACO, MG, CL), 5 pockets (best druggability 0.80). MolNFT v1 #117049 on GenesisL1: 3D structure…
- PDB
- 5DWN
- Type
- protein
- Length
- 718 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphinothricin N-acetyltransferase
- EC
- 2.3.1.-
- UniProt
- A0A0H3AQB6
- Ligands
- ACO, MG, CL
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 34% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphinothricin N-acetyltransferase (EC 2.3.1.-) | protein | 181 | 34% helix, 31% strand | A0A0H3AQB6 |
| B | Phosphinothricin N-acetyltransferase (EC 2.3.1.-) | protein | 180 | 34% helix, 32% strand | A0A0H3AQB6 |
| C | Phosphinothricin N-acetyltransferase (EC 2.3.1.-) | protein | 178 | 34% helix, 32% strand | A0A0H3AQB6 |
| D | Phosphinothricin N-acetyltransferase (EC 2.3.1.-) | protein | 179 | 34% helix, 32% strand | A0A0H3AQB6 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · chains B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1136 | 0.80 | 0.82 | 109 | ACO |
| 2 | 1168 | 0.80 | 0.81 | 105 | ACO |
| 3 | 371 | 0.60 | 0.76 | 56 | empty |
| 4 | 58 | 0.34 | 0.77 | 18 | empty |
| 5 | 53 | 0.27 | 0.74 | 10 | empty |
Interfaces
3 interfaces between chains.
- A–D · 1686 Ų buried · 26 hydrogen bonds · protein-protein
- B–C · 1685 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 385 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5DWN · Crystal structure of Phosphinothricin N-acetyltransferase from Brucella ovis in complex… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt A0A0H3AQB6
- Elsewhere: RCSB PDB 5DWN · PDBe 5DWN · UniProt A0A0H3AQB6
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